[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C25H22BrN3O6 — CID 4264776

About [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 4264776) has the molecular formula C25H22BrN3O6 and a molecular weight of 540.37 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• PubChem CID: 4264776
• Molecular Formula: C25H22BrN3O6
• Molecular Weight: 540.37 g/mol
• Exact Mass: 539.07
• IUPAC Name: [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• SMILES: COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)cc1
• InChI: InChI=1S/C25H22BrN3O6/c1-33-20-7-4-17(5-8-20)13-23(30)27-16-24(31)29-28-15-18-14-19(26)6-10-22(18)35-25(32)11-9-21-3-2-12-34-21/h2-12,14-15H,13,16H2,1H3,(H,27,30)(H,29,31)
• InChIKey: XCSULDFZGZDCKN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.37
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 4264776) is [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)cc1.

What is the InChIKey of [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The InChIKey is XCSULDFZGZDCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O6/c1-33-20-7-4-17(5-8-20)13-23(30)27-16-24(31)29-28-15-18-14-19(26)6-10-22(18)35-25(32)11-9-21-3-2-12-34-21/h2-12,14-15H,13,16H2,1H3,(H,27,30)(H,29,31).

What are the key properties of [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 540.37 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 4264776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).